2-(tert-butylsulfanylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid

C10H18O4S — CID 11020826

IUPAC2-(tert-butylsulfanylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
SMILESCOC(=O)C(C)(CSC(C)(C)C)C(=O)O
InChIInChI=1S/C10H18O4S/c1-9(2,3)15-6-10(4,7(11)12)8(13)14-5/h6H2,1-5H3,(H,11,12)
InChIKeyIHXVDTCIDDFSAP-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.78
Rot. Bonds4

About 2-(tert-butylsulfanylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid

2-(tert-butylsulfanylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid (PubChem CID 11020826) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-(tert-butylsulfanylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name2-(tert-butylsulfanylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
PubChem CID11020826
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Name2-(tert-butylsulfanylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
SMILESCOC(=O)C(C)(CSC(C)(C)C)C(=O)O
InChIInChI=1S/C10H18O4S/c1-9(2,3)15-6-10(4,7(11)12)8(13)14-5/h6H2,1-5H3,(H,11,12)
InChIKeyIHXVDTCIDDFSAP-UHFFFAOYSA-N
XLogP1.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylsulfanylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid?
The IUPAC name of 2-(tert-butylsulfanylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid (CID 11020826) is 2-(tert-butylsulfanylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 2-(tert-butylsulfanylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 2-(tert-butylsulfanylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid is COC(=O)C(C)(CSC(C)(C)C)C(=O)O.
What is the InChIKey of 2-(tert-butylsulfanylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid?
The InChIKey is IHXVDTCIDDFSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S/c1-9(2,3)15-6-10(4,7(11)12)8(13)14-5/h6H2,1-5H3,(H,11,12).
What are the key properties of 2-(tert-butylsulfanylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid?
2-(tert-butylsulfanylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid has a molecular weight of 234.32 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylsulfanylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 11020826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).